2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid

C14H19N3O6S — CID 119134402

IUPAC2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C14H19N3O6S/c1-10-3-4-12(17(20)21)9-13(10)24(22,23)16-7-5-15(6-8-16)11(2)14(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyWDKDGMMSOLCLIN-UHFFFAOYSA-N
MW357.39 g/mol
LogP0.68
Rot. Bonds5

About 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid

2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 119134402) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID119134402
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C14H19N3O6S/c1-10-3-4-12(17(20)21)9-13(10)24(22,23)16-7-5-15(6-8-16)11(2)14(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyWDKDGMMSOLCLIN-UHFFFAOYSA-N
XLogP0.68
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 42913646
N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55430511
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid (CID 119134402) is 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is WDKDGMMSOLCLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-10-3-4-12(17(20)21)9-13(10)24(22,23)16-7-5-15(6-8-16)11(2)14(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 357.39 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 119134402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).